NPASS drugs

Drug Information

Drug ID:	NPD8302
Drug Name:
Molecular Formula:	C41H69F3N3O9P
Canonical SMILES:	CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCOC(Cc1ccc(cc1)C1(N=N1)C(F)(F)F)[3H])COP(=O)(OCC[N+](C)(C)C)[O-]
Standard InCHI:	InChI=1S/C41H69F3N3O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-38(48)53-33-37(34-55-57(50,51)54-32-29-47(2,3)4)56-39(49)23-20-17-18-21-30-52-31-28-35-24-26-36(27-25-35)40(45-46-40)41(42,43)44/h24-27,37H,5-23,28-34H2,1-4H3/i31T
Standard InCHIKey:	GOVKLKKLYMXKNS-ZCSGCDBXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8302

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	105
0.1-0.2	650
0.2-0.3	2247
0.3-0.4	9260
0.4-0.5	16076
0.5-0.6	2417
0.6-0.7	135
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6978	NPC310467
Remote Similarity	0.6939	NPC44805
Remote Similarity	0.6939	NPC8761
Remote Similarity	0.6906	NPC169328
Remote Similarity	0.6894	NPC476198
Remote Similarity	0.6871	NPC157311
Remote Similarity	0.6828	NPC136453
Remote Similarity	0.6781	NPC105114
Remote Similarity	0.6781	NPC239990
Remote Similarity	0.6781	NPC152850
Remote Similarity	0.6781	NPC89923
Remote Similarity	0.6781	NPC71933
Remote Similarity	0.6761	NPC478014
Remote Similarity	0.6761	NPC478015
Remote Similarity	0.6761	NPC190663
Remote Similarity	0.6761	NPC478016
Remote Similarity	0.6753	NPC475128
Remote Similarity	0.6738	NPC237420
Remote Similarity	0.6731	NPC260194
Remote Similarity	0.6692	NPC322598
Remote Similarity	0.6667	NPC160493
Remote Similarity	0.6644	NPC474847
Remote Similarity	0.6644	NPC47667
Remote Similarity	0.6582	NPC473541
Remote Similarity	0.6577	NPC69496
Remote Similarity	0.6569	NPC158854
Remote Similarity	0.6556	NPC245836
Remote Similarity	0.6556	NPC233910
Remote Similarity	0.6552	NPC213126
Remote Similarity	0.6552	NPC84281
Remote Similarity	0.6552	NPC169485
Remote Similarity	0.6552	NPC291027
Remote Similarity	0.6552	NPC317474
Remote Similarity	0.6541	NPC94602
Remote Similarity	0.6536	NPC127741
Remote Similarity	0.6528	NPC80150
Remote Similarity	0.6519	NPC135121
Remote Similarity	0.6519	NPC145113
Remote Similarity	0.646	NPC162104
Remote Similarity	0.6452	NPC307357
Remote Similarity	0.6452	NPC268841
Remote Similarity	0.6452	NPC46098
Remote Similarity	0.6433	NPC476978
Remote Similarity	0.6429	NPC68865
Remote Similarity	0.6415	NPC329761
Remote Similarity	0.6415	NPC225648
Remote Similarity	0.6414	NPC45777
Remote Similarity	0.6414	NPC477061
Remote Similarity	0.64	NPC165726
Remote Similarity	0.64	NPC213969
Remote Similarity	0.6392	NPC5620
Remote Similarity	0.6392	NPC201244
Remote Similarity	0.6392	NPC477217
Remote Similarity	0.6376	NPC65310
Remote Similarity	0.6369	NPC139326
Remote Similarity	0.6369	NPC197682
Remote Similarity	0.6369	NPC161069
Remote Similarity	0.6306	NPC269398
Remote Similarity	0.6306	NPC263493
Remote Similarity	0.6306	NPC168113
Remote Similarity	0.6266	NPC176226
Remote Similarity	0.625	NPC471317
Remote Similarity	0.6242	NPC163392
Remote Similarity	0.6242	NPC239762
Remote Similarity	0.6242	NPC476260
Remote Similarity	0.6242	NPC476241
Remote Similarity	0.6235	NPC129666
Remote Similarity	0.6235	NPC2501
Remote Similarity	0.6234	NPC313663
Remote Similarity	0.6232	NPC329705
Remote Similarity	0.6232	NPC474111
Remote Similarity	0.6218	NPC6570
Remote Similarity	0.6211	NPC138775
Remote Similarity	0.6204	NPC19136
Remote Similarity	0.62	NPC476125
Remote Similarity	0.62	NPC476179
Remote Similarity	0.62	NPC4974
Remote Similarity	0.6197	NPC474584
Remote Similarity	0.619	NPC476183
Remote Similarity	0.6174	NPC35996
Remote Similarity	0.6168	NPC297145
Remote Similarity	0.6168	NPC197743
Remote Similarity	0.6164	NPC314992
Remote Similarity	0.6164	NPC91953
Remote Similarity	0.6159	NPC67043
Remote Similarity	0.6149	NPC476184
Remote Similarity	0.6149	NPC476281
Remote Similarity	0.6149	NPC326079
Remote Similarity	0.6148	NPC12730
Remote Similarity	0.6142	NPC294134
Remote Similarity	0.6121	NPC122590
Remote Similarity	0.6118	NPC199738
Remote Similarity	0.6118	NPC210950
Remote Similarity	0.6115	NPC471265
Remote Similarity	0.6115	NPC471264
Remote Similarity	0.6107	NPC26285
Remote Similarity	0.6101	NPC197921
Remote Similarity	0.6087	NPC209509
Remote Similarity	0.6084	NPC273814
Remote Similarity	0.6078	NPC296712
Remote Similarity	0.6077	NPC9822
Remote Similarity	0.6076	NPC470884
Remote Similarity	0.6076	NPC476133
Remote Similarity	0.6076	NPC178662
Remote Similarity	0.6076	NPC92784
Remote Similarity	0.6076	NPC281104
Remote Similarity	0.6076	NPC98424
Remote Similarity	0.6074	NPC471820
Remote Similarity	0.6074	NPC471821
Remote Similarity	0.6074	NPC105717
Remote Similarity	0.6069	NPC197470
Remote Similarity	0.6067	NPC476278
Remote Similarity	0.6065	NPC246913
Remote Similarity	0.6065	NPC246079
Remote Similarity	0.6059	NPC73644
Remote Similarity	0.6049	NPC262077
Remote Similarity	0.6042	NPC276949
Remote Similarity	0.6042	NPC35850
Remote Similarity	0.6038	NPC476259
Remote Similarity	0.6038	NPC319645
Remote Similarity	0.6032	NPC323103
Remote Similarity	0.6031	NPC84288
Remote Similarity	0.6028	NPC469636
Remote Similarity	0.6027	NPC2265
Remote Similarity	0.6025	NPC52748
Remote Similarity	0.6014	NPC164859
Remote Similarity	0.6014	NPC269340
Remote Similarity	0.6013	NPC476353
Remote Similarity	0.6013	NPC319766
Remote Similarity	0.6	NPC10781
Remote Similarity	0.6	NPC33742
Remote Similarity	0.6	NPC469427
Remote Similarity	0.6	NPC293628
Remote Similarity	0.6	NPC122493
Remote Similarity	0.6	NPC469426
Remote Similarity	0.5987	NPC248283
Remote Similarity	0.5985	NPC228400
Remote Similarity	0.5985	NPC316797
Remote Similarity	0.5985	NPC214200
Remote Similarity	0.5984	NPC270507
Remote Similarity	0.5984	NPC288903
Remote Similarity	0.5976	NPC212699
Remote Similarity	0.5976	NPC207675
Remote Similarity	0.597	NPC58674
Remote Similarity	0.5964	NPC300443
Remote Similarity	0.5963	NPC57976
Remote Similarity	0.5963	NPC469360
Remote Similarity	0.5962	NPC45191
Remote Similarity	0.5948	NPC477937
Remote Similarity	0.5948	NPC124776
Remote Similarity	0.5944	NPC319579
Remote Similarity	0.5943	NPC196091
Remote Similarity	0.5934	NPC315542
Remote Similarity	0.5932	NPC26108
Remote Similarity	0.593	NPC471051
Remote Similarity	0.593	NPC471052
Remote Similarity	0.593	NPC471053
Remote Similarity	0.5928	NPC286551
Remote Similarity	0.5924	NPC470392
Remote Similarity	0.5921	NPC471466
Remote Similarity	0.5921	NPC222466
Remote Similarity	0.5909	NPC86670
Remote Similarity	0.5909	NPC274455
Remote Similarity	0.5909	NPC70940
Remote Similarity	0.5906	NPC103387
Remote Similarity	0.5903	NPC329011
Remote Similarity	0.5899	NPC202613
Remote Similarity	0.5899	NPC160382
Remote Similarity	0.5894	NPC142577
Remote Similarity	0.5891	NPC475710
Remote Similarity	0.589	NPC217111
Remote Similarity	0.5887	NPC327481
Remote Similarity	0.5882	NPC477249
Remote Similarity	0.5882	NPC101719
Remote Similarity	0.5882	NPC324569
Remote Similarity	0.5882	NPC56635
Remote Similarity	0.5882	NPC477248
Remote Similarity	0.5882	NPC317163
Remote Similarity	0.5879	NPC240848
Remote Similarity	0.5875	NPC132636
Remote Similarity	0.5875	NPC287358
Remote Similarity	0.5875	NPC477557
Remote Similarity	0.5873	NPC121800
Remote Similarity	0.5871	NPC103605
Remote Similarity	0.5871	NPC81092
Remote Similarity	0.5868	NPC470274
Remote Similarity	0.5865	NPC317645
Remote Similarity	0.5857	NPC194390
Remote Similarity	0.5857	NPC88267
Remote Similarity	0.5857	NPC224610
Remote Similarity	0.5857	NPC113326
Remote Similarity	0.5855	NPC108286
Remote Similarity	0.5855	NPC6975
Remote Similarity	0.5855	NPC46427
Remote Similarity	0.5854	NPC81026
Remote Similarity	0.585	NPC101139
Remote Similarity	0.585	NPC188010
Remote Similarity	0.5849	NPC314835
Remote Similarity	0.5848	NPC24617
Remote Similarity	0.5848	NPC62104

Drug Structure

NPD8302 OpenBabel08211713002D 58 59 0 0 1 0 0 0 0 0999 V2000 9.8333 -13.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 -13.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3583 -12.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -12.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8833 -11.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -11.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -10.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -10.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 -9.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -9.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -8.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -8.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -8.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 -6.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 -7.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -8.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9167 -6.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3750 -7.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -7.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -5.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3750 -8.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3750 -10.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 -8.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 -10.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8500 -9.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8667 -8.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3417 -8.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -5.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -3.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8667 -9.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 -9.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 -4.6532 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -6.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 -5.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -9.7627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4250 -10.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 -11.1060 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 -10.1227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -11.4659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 -8.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -9.7627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9833 -6.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -6.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8516 -3.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -2.0984 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.8500 -8.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -5.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -2.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -3.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -4.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9500 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -10.3250 -8.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 47 1 0 0 0 0 3 47 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 30 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 35 2 0 0 0 0 25 27 2 0 0 0 0 25 35 1 0 0 0 0 26 36 2 0 0 0 0 27 36 1 0 0 0 0 28 31 1 0 0 0 0 28 35 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 52 1 0 0 0 0 31 52 1 0 0 0 0 31 58 1 0 0 0 0 32 54 1 0 0 0 0 33 37 1 0 0 0 0 33 53 1 0 0 0 0 34 37 1 0 0 0 0 34 55 1 0 0 0 0 36 40 1 0 0 0 0 37 56 1 0 0 0 0 38 48 2 0 0 0 0 38 53 1 0 0 0 0 39 49 2 0 0 0 0 39 56 1 0 0 0 0 40 41 1 0 0 0 0 40 45 1 0 0 0 0 40 46 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 45 46 2 0 0 0 0 50 57 2 0 0 0 0 51 57 1 0 0 0 0 54 57 1 0 0 0 0 55 57 1 0 0 0 0 M ISO 1 58 3 M CHG 2 47 1 51 -1 M END $$$$

External Identifiers

TTD	DIB013930
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3036276
ChEBI
CAS Number

Drug Properties

Molecular Weight	835.47
ALogP	-5.7807
MLogP	4.21
XLogP	12.003
HDA	11
HBD	0
Rotatable Bonds	46
TPSA	130.23
RO5 Violation	3